1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-N,3-dimethylbutan-2-amine

C12H21N3OS2 — CID 79966094

IUPAC1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-N,3-dimethylbutan-2-amine
SMILESCNC(Cc1nc(C2CSCCS2)no1)C(C)C
InChIInChI=1S/C12H21N3OS2/c1-8(2)9(13-3)6-11-14-12(15-16-11)10-7-17-4-5-18-10/h8-10,13H,4-7H2,1-3H3
InChIKeyULWCYGFVVQKUMB-UHFFFAOYSA-N
MW287.45 g/mol
LogP2.38
Rot. Bonds5

About 1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-N,3-dimethylbutan-2-amine

1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-N,3-dimethylbutan-2-amine (PubChem CID 79966094) has the molecular formula C12H21N3OS2 and a molecular weight of 287.45 g/mol. Its IUPAC name is 1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-N,3-dimethylbutan-2-amine.

Molecular Properties

Compound Name1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-N,3-dimethylbutan-2-amine
PubChem CID79966094
Molecular FormulaC12H21N3OS2
Molecular Weight287.45 g/mol
Exact Mass287.11
IUPAC Name1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-N,3-dimethylbutan-2-amine
SMILESCNC(Cc1nc(C2CSCCS2)no1)C(C)C
InChIInChI=1S/C12H21N3OS2/c1-8(2)9(13-3)6-11-14-12(15-16-11)10-7-17-4-5-18-10/h8-10,13H,4-7H2,1-3H3
InChIKeyULWCYGFVVQKUMB-UHFFFAOYSA-N
XLogP2.38
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
CID 79966285
1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-methyl-N-propylbutan-2-amine
CID 79965995
1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-amine
CID 79965613
N,3-dimethyl-1-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 115389077
1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 79966384
2-[[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 81073059
3-[2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]-4-methylpentan-1-amine
CID 79970758
4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine
CID 79966386
1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-methoxy-N-propylpropan-2-amine
CID 79966580
4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 79965608
3-methyl-N-propyl-1-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 80636580
6-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]hexan-1-amine
CID 79973347

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-N,3-dimethylbutan-2-amine?
The IUPAC name of 1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-N,3-dimethylbutan-2-amine (CID 79966094) is 1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-N,3-dimethylbutan-2-amine.
What is the SMILES notation for 1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-N,3-dimethylbutan-2-amine?
The canonical SMILES for 1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-N,3-dimethylbutan-2-amine is CNC(Cc1nc(C2CSCCS2)no1)C(C)C.
What is the InChIKey of 1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-N,3-dimethylbutan-2-amine?
The InChIKey is ULWCYGFVVQKUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS2/c1-8(2)9(13-3)6-11-14-12(15-16-11)10-7-17-4-5-18-10/h8-10,13H,4-7H2,1-3H3.
What are the key properties of 1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-N,3-dimethylbutan-2-amine?
1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-N,3-dimethylbutan-2-amine has a molecular weight of 287.45 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-N,3-dimethylbutan-2-amine is sourced from PubChem (CID 79966094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).